methyl 4-chloro-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3-thiazole-5-carboxylate

C11H13ClN4O2S — CID 63025035

IUPACmethyl 4-chloro-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N(C)Cc2nccn2C)nc1Cl
InChIInChI=1S/C11H13ClN4O2S/c1-15-5-4-13-7(15)6-16(2)11-14-9(12)8(19-11)10(17)18-3/h4-5H,6H2,1-3H3
InChIKeyGZECHWCCBQTHAI-UHFFFAOYSA-N
MW300.77 g/mol
LogP1.95
Rot. Bonds4

About methyl 4-chloro-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 63025035) has the molecular formula C11H13ClN4O2S and a molecular weight of 300.77 g/mol. Its IUPAC name is methyl 4-chloro-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID63025035
Molecular FormulaC11H13ClN4O2S
Molecular Weight300.77 g/mol
Exact Mass300.04
IUPAC Namemethyl 4-chloro-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N(C)Cc2nccn2C)nc1Cl
InChIInChI=1S/C11H13ClN4O2S/c1-15-5-4-13-7(15)6-16(2)11-14-9(12)8(19-11)10(17)18-3/h4-5H,6H2,1-3H3
InChIKeyGZECHWCCBQTHAI-UHFFFAOYSA-N
XLogP1.95
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3-thiazole-5-carboxylate (CID 63025035) is methyl 4-chloro-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N(C)Cc2nccn2C)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is GZECHWCCBQTHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O2S/c1-15-5-4-13-7(15)6-16(2)11-14-9(12)8(19-11)10(17)18-3/h4-5H,6H2,1-3H3.
What are the key properties of methyl 4-chloro-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 300.77 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 63025035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).